Molecule card · MolClass #354
LOPAC 00850
LOPAC 00850: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
6 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- DisopyramideCompound induced Neuronal Stem Cell Differentiation · compound_nameDisopyramide phosphateCompound induced Neuronal Stem Cell Differentiation · compound_nameDisopyramideFlucanozole Synergizer · compound_name30928P.falciparum Sensitivity · compound_name103173995Liver Toxcicity · compound_name855629Mitochondrial Fusion · compound_name
- MolClass ID
- 354
- InChIKey
- UVTNFZQICZKOEM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N(CCC(C(N)=O)(c1ccccc1)c2ccccn2)C(C)C
- Standard InChI
- InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)
- Stored Murcko scaffold
- n1ccccc1Cc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00775#239
- LOPAC 00712#244
- LOPAC 00833#302
- LOPAC 00107#907
- Carbinoxamine maleate salt#1432
- doxylamine#9307
- 6433334#9554
- 5281070#9585
- 1908544#16987
- 17387561#46535
- CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.OP(O)(O)=O#153591
- CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O#153623
- CN(C)CCC(c1ccccc1)c1ccccn1.OC(=O)C=CC(O)=O#153625
- CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.OC(=O)C=CC(O)=O#153890
- CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(O)=O#153929
- CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O#155222
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.489
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 62.6%
- Applicability domain
- In domain
- Scaffold similarity
- 87.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 83.6%
- Applicability domain
- In domain
- Scaffold similarity
- 87.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 65.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 71.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 52.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 68.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 91.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 56.7%
- Applicability domain
- In domain
- Scaffold similarity
- 79.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 92.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 366
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 375
Flucanozole Synergizer
Dataset #3 · Disopyramide
P.falciparum Sensitivity
Dataset #8 · 30928
Liver Toxcicity
Dataset #17 · 103173995
Mitochondrial Fusion
Dataset #19 · 855629